| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3969319
Max Phase: Preclinical
Molecular Formula: C35H41FN8O5
Molecular Weight: 672.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccc(N5CC6CCC(C5)O6)nc4)c(F)c3)c2C1=O
Standard InChI: InChI=1S/C35H41FN8O5/c1-4-42-19-35(2,3)49-31-29(32(42)45)30(40-33(41-31)44-22-7-8-23(44)18-47-17-22)20-5-11-27(26(36)13-20)39-34(46)38-21-6-12-28(37-14-21)43-15-24-9-10-25(16-43)48-24/h5-6,11-14,22-25H,4,7-10,15-19H2,1-3H3,(H2,38,39,46)
Standard InChI Key: VYUJHMNYEBCUJO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase mTOR 13850 Activities
PI3-kinase p85-alpha subunit 279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 672.76 | Molecular Weight (Monoisotopic): 672.3184 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 5.43 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.38 | Np Likeness Score: -1.02 |
References
| 1. (2015) Pyrimidooxazocine derivatives as mTOR-inhibitors, |
Source
Source(1):